Crystallography Open Database

Information card for entry 4038704

Preview

Coordinates	4038704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H20 O9
Calculated formula	C22 H20 O9
Title of publication	Carboxylative Cyclization of 2-Butenoates with Carbon Dioxide: Access to Glutaconic Anhydrides.
Authors of publication	Zhang, Ke; Zhang, Wen-Zhen; Tao, Xue-Yan; Zhang, Min; Ren, Wei-Min; Lu, Xiao-Bing
Journal of publication	The Journal of organic chemistry
Year of publication	2020
a	9.1058 ± 0.0005 Å
b	9.3616 ± 0.0005 Å
c	12.5435 ± 0.0006 Å
α	76.487 ± 0.001°
β	79.631 ± 0.001°
γ	80.564 ± 0.001°
Cell volume	1014.35 ± 0.09 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0929
Residual factor for significantly intense reflections	0.0714
Weighted residual factors for significantly intense reflections	0.17
Weighted residual factors for all reflections included in the refinement	0.1845
Goodness-of-fit parameter for all reflections included in the refinement	1.026
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

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